REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2k3s_1_A DATA FIRST_RESID 1 DATA SEQUENCE GPLGSKNMLL EWCRAMTRNY EHVDIQNFSS SWSSGMAFCA LIHKFFPEAF DATA SEQUENCE DYAELDPAKR RHNFTLAFST AEKLADCAQL LEVDDMVRLA VPDSKCVYTY DATA SEQUENCE IQELYRSLVQ KGLVKTKKK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 4.310 3.960 0.583 0.000 0.244 1 G C 0.000 174.920 174.900 0.033 0.000 0.946 1 G CA 0.000 45.118 45.100 0.030 0.000 0.502 2 P HA 0.065 nan 4.420 nan 0.000 0.235 2 P C -0.027 177.285 177.300 0.020 0.000 1.177 2 P CA -0.058 63.059 63.100 0.027 0.000 0.785 2 P CB 0.602 32.316 31.700 0.023 0.000 0.885 3 L N 1.018 122.250 121.223 0.016 0.000 2.384 3 L HA 0.078 nan 4.340 nan 0.000 0.258 3 L C -0.423 176.449 176.870 0.004 0.000 1.266 3 L CA -0.044 54.801 54.840 0.008 0.000 1.162 3 L CB -1.796 40.266 42.059 0.005 0.000 1.375 3 L HN -0.367 7.832 8.230 0.017 0.042 0.420 4 G N 1.916 110.718 108.800 0.003 0.000 2.030 4 G HA2 -0.006 nan 3.960 nan 0.000 0.309 4 G HA3 -0.006 nan 3.960 nan 0.000 0.309 4 G C -0.962 173.937 174.900 -0.002 0.000 1.668 4 G CA 0.067 45.162 45.100 -0.008 0.000 0.926 4 G HN -0.445 7.815 8.290 0.007 0.034 0.652 5 S N 3.981 119.663 115.700 -0.029 0.000 2.370 5 S HA -0.417 nan 4.470 nan 0.000 0.226 5 S C 1.655 176.299 174.600 0.072 0.000 1.033 5 S CA 2.083 60.291 58.200 0.014 0.000 1.011 5 S CB 0.424 63.616 63.200 -0.014 0.000 0.852 5 S HN 0.179 8.454 8.310 -0.059 0.000 0.457 6 K N -0.324 120.039 120.400 -0.062 0.000 2.209 6 K HA -0.242 nan 4.320 nan 0.000 0.204 6 K C 2.170 178.864 176.600 0.157 0.000 1.048 6 K CA 2.429 58.712 56.287 -0.007 0.000 0.940 6 K CB -0.226 32.189 32.500 -0.141 0.000 0.729 6 K HN 0.196 8.349 8.250 -0.163 0.000 0.451 7 N N -0.545 118.223 118.700 0.114 0.000 2.216 7 N HA -0.244 nan 4.740 nan 0.000 0.183 7 N C 1.472 177.075 175.510 0.154 0.000 1.017 7 N CA 3.193 56.326 53.050 0.139 0.000 0.861 7 N CB -0.142 38.395 38.487 0.085 0.000 0.986 7 N HN -0.499 7.752 8.380 0.058 0.164 0.428 8 M N 1.208 120.875 119.600 0.112 0.000 2.067 8 M HA -0.364 nan 4.480 nan 0.000 0.260 8 M C 1.275 177.657 176.300 0.136 0.000 1.069 8 M CA 3.950 59.295 55.300 0.075 0.000 1.117 8 M CB -0.003 32.586 32.600 -0.019 0.000 1.334 8 M HN -0.688 7.560 8.290 0.090 0.096 0.407 9 L N -2.482 118.842 121.223 0.169 0.000 2.217 9 L HA -0.272 nan 4.340 nan 0.000 0.211 9 L C 2.414 179.650 176.870 0.610 0.000 1.107 9 L CA 2.113 57.154 54.840 0.334 0.000 0.783 9 L CB -0.606 41.572 42.059 0.198 0.000 0.919 9 L HN -0.690 7.629 8.230 0.148 0.000 0.442 10 L N 0.462 122.025 121.223 0.567 0.000 1.970 10 L HA -0.429 nan 4.340 nan 0.000 0.212 10 L C 1.595 178.632 176.870 0.278 0.000 1.071 10 L CA 3.783 58.911 54.840 0.481 0.000 0.751 10 L CB -0.503 41.795 42.059 0.398 0.000 0.889 10 L HN -0.191 8.204 8.230 0.452 0.107 0.432 11 E N -1.561 118.786 120.200 0.245 0.000 2.153 11 E HA -0.379 nan 4.350 nan 0.000 0.194 11 E C 2.269 179.004 176.600 0.226 0.000 0.988 11 E CA 3.297 59.807 56.400 0.183 0.000 0.811 11 E CB -0.216 29.577 29.700 0.154 0.000 0.746 11 E HN -0.577 7.931 8.360 0.248 0.000 0.466 12 W N 0.673 122.035 121.300 0.104 0.000 2.354 12 W HA -0.300 nan 4.660 nan 0.000 0.315 12 W C 2.189 178.784 176.519 0.127 0.000 1.206 12 W CA 4.241 61.651 57.345 0.109 0.000 1.290 12 W CB -0.085 29.434 29.460 0.099 0.000 1.152 12 W HN -0.557 7.800 8.180 0.444 0.089 0.489 13 C N -2.571 116.817 119.300 0.145 0.000 2.457 13 C HA -0.402 nan 4.460 nan 0.000 0.278 13 C C 2.091 177.023 174.990 -0.097 0.000 1.309 13 C CA 4.027 63.008 59.018 -0.063 0.000 1.735 13 C CB -0.328 27.502 27.740 0.150 0.000 1.992 13 C HN 0.158 8.634 8.230 0.410 0.000 0.493 14 R N 0.680 121.165 120.500 -0.025 0.000 2.120 14 R HA -0.348 nan 4.340 nan 0.000 0.234 14 R C 1.509 177.777 176.300 -0.054 0.000 1.123 14 R CA 3.252 59.322 56.100 -0.051 0.000 0.975 14 R CB -0.344 29.948 30.300 -0.013 0.000 0.866 14 R HN 0.180 8.485 8.270 0.058 0.000 0.446 15 A N -2.097 120.694 122.820 -0.049 0.000 1.933 15 A HA -0.192 nan 4.320 nan 0.000 0.218 15 A C 2.046 179.568 177.584 -0.104 0.000 1.175 15 A CA 2.665 54.666 52.037 -0.060 0.000 0.628 15 A CB -0.601 18.374 19.000 -0.040 0.000 0.814 15 A HN -0.088 8.026 8.150 -0.026 0.021 0.444 16 M N -4.327 115.185 119.600 -0.147 0.000 2.447 16 M HA -0.143 nan 4.480 nan 0.000 0.264 16 M C 2.240 178.528 176.300 -0.020 0.000 1.095 16 M CA 2.438 57.661 55.300 -0.129 0.000 1.125 16 M CB -0.018 32.477 32.600 -0.176 0.000 1.389 16 M HN -0.642 7.421 8.290 -0.179 0.119 0.459 17 T N 2.410 116.936 114.554 -0.047 0.000 2.962 17 T HA -0.192 nan 4.350 nan 0.000 0.270 17 T C 2.040 176.734 174.700 -0.009 0.000 1.088 17 T CA 3.826 65.912 62.100 -0.024 0.000 1.127 17 T CB -1.208 67.601 68.868 -0.097 0.000 0.883 17 T HN -0.240 7.778 8.240 -0.087 0.170 0.493 18 R N 0.271 120.745 120.500 -0.043 0.000 2.276 18 R HA -0.107 nan 4.340 nan 0.000 0.203 18 R C 0.748 177.001 176.300 -0.079 0.000 1.017 18 R CA 1.903 57.972 56.100 -0.050 0.000 1.010 18 R CB -0.273 29.996 30.300 -0.052 0.000 0.900 18 R HN -0.370 7.829 8.270 -0.056 0.037 0.469 19 N N -2.463 116.160 118.700 -0.127 0.000 2.238 19 N HA 0.035 nan 4.740 nan 0.000 0.222 19 N C -1.386 173.867 175.510 -0.428 0.000 1.133 19 N CA 0.566 53.455 53.050 -0.268 0.000 0.854 19 N CB 0.855 39.129 38.487 -0.355 0.000 1.041 19 N HN -0.524 7.602 8.380 -0.093 0.198 0.510 20 Y N -0.343 119.903 120.300 -0.090 0.000 2.609 20 Y HA 0.209 nan 4.550 nan 0.000 0.342 20 Y C -1.311 174.580 175.900 -0.014 0.000 1.058 20 Y CA -1.030 57.028 58.100 -0.070 0.000 1.055 20 Y CB 3.685 42.056 38.460 -0.149 0.000 1.292 20 Y HN -0.734 7.377 8.280 0.010 0.175 0.476 21 E N -0.339 120.024 120.200 0.272 0.000 2.336 21 E HA 0.288 nan 4.350 nan 0.000 0.267 21 E C -0.838 175.905 176.600 0.239 0.000 0.906 21 E CA -0.716 55.794 56.400 0.183 0.000 0.781 21 E CB 2.444 32.232 29.700 0.146 0.000 1.261 21 E HN 0.355 8.961 8.360 0.410 0.000 0.436 22 H N -1.480 117.613 119.070 0.038 0.000 3.395 22 H HA -0.327 nan 4.556 nan 0.000 0.222 22 H C -2.253 173.063 175.328 -0.021 0.000 1.099 22 H CA 0.970 57.021 56.048 0.006 0.000 1.182 22 H CB -0.037 29.727 29.762 0.003 0.000 1.188 22 H HN 0.424 8.781 8.280 0.128 0.000 0.317 23 V N -0.158 119.732 119.914 -0.040 0.000 2.577 23 V HA 0.151 nan 4.120 nan 0.000 0.303 23 V C -1.479 174.523 176.094 -0.153 0.000 1.042 23 V CA -0.893 61.323 62.300 -0.139 0.000 0.872 23 V CB 1.553 33.290 31.823 -0.144 0.000 0.998 23 V HN -0.416 7.707 8.190 0.030 0.085 0.423 24 D N 4.743 125.019 120.400 -0.207 0.000 2.616 24 D HA 0.064 nan 4.640 nan 0.000 0.238 24 D C -1.172 174.988 176.300 -0.232 0.000 1.354 24 D CA -0.423 53.469 54.000 -0.179 0.000 0.970 24 D CB 2.498 43.221 40.800 -0.129 0.000 1.369 24 D HN 0.148 8.372 8.370 -0.244 0.000 0.585 25 I N 5.422 125.831 120.570 -0.267 0.000 2.269 25 I HA -0.037 nan 4.170 nan 0.000 0.293 25 I C 0.138 176.143 176.117 -0.187 0.000 1.106 25 I CA -0.322 60.786 61.300 -0.320 0.000 1.248 25 I CB -0.732 37.005 38.000 -0.437 0.000 1.444 25 I HN 0.258 8.326 8.210 -0.237 0.000 0.497 26 Q N 8.087 127.813 119.800 -0.123 0.000 2.204 26 Q HA -0.081 nan 4.340 nan 0.000 0.198 26 Q C -0.175 175.814 176.000 -0.019 0.000 0.946 26 Q CA 1.766 57.536 55.803 -0.055 0.000 0.859 26 Q CB 1.232 29.952 28.738 -0.029 0.000 0.946 26 Q HN 0.293 8.486 8.270 -0.128 0.000 0.474 27 N N -2.450 116.251 118.700 0.001 0.000 2.591 27 N HA 0.124 nan 4.740 nan 0.000 0.263 27 N C -1.514 174.104 175.510 0.180 0.000 1.308 27 N CA -0.783 52.322 53.050 0.093 0.000 0.837 27 N CB 2.483 41.050 38.487 0.133 0.000 1.548 27 N HN -0.586 7.787 8.380 -0.012 0.000 0.493 28 F N 1.804 121.915 119.950 0.269 0.000 2.666 28 F HA 0.094 nan 4.527 nan 0.000 0.362 28 F C -0.294 175.557 175.800 0.085 0.000 1.190 28 F CA 0.511 58.616 58.000 0.175 0.000 1.328 28 F CB -1.644 37.350 39.000 -0.010 0.000 1.682 28 F HN 0.507 9.119 8.300 0.519 0.000 0.623 29 S N 1.129 117.060 115.700 0.383 0.000 6.176 29 S HA 0.017 nan 4.470 nan 0.000 0.108 29 S C 1.370 176.147 174.600 0.295 0.000 1.234 29 S CA 1.280 59.642 58.200 0.270 0.000 1.275 29 S CB -0.283 63.025 63.200 0.180 0.000 1.979 29 S HN -0.051 8.494 8.310 0.515 0.074 0.622 30 S N 6.090 121.911 115.700 0.202 0.000 2.383 30 S HA -0.201 nan 4.470 nan 0.000 0.229 30 S C 2.062 176.738 174.600 0.127 0.000 1.030 30 S CA 3.808 62.094 58.200 0.143 0.000 1.002 30 S CB -0.331 62.921 63.200 0.087 0.000 0.829 30 S HN 0.425 8.839 8.310 0.173 0.000 0.467 31 S N 1.606 117.373 115.700 0.112 0.000 2.507 31 S HA -0.174 nan 4.470 nan 0.000 0.235 31 S C 0.016 174.517 174.600 -0.164 0.000 0.988 31 S CA 2.363 60.522 58.200 -0.068 0.000 0.944 31 S CB -0.352 62.741 63.200 -0.179 0.000 0.762 31 S HN -0.277 8.117 8.310 0.162 0.014 0.526 32 W N -1.643 119.666 121.300 0.015 0.000 3.127 32 W HA 0.218 nan 4.660 nan 0.000 0.344 32 W C 1.150 177.803 176.519 0.224 0.000 1.151 32 W CA -0.281 57.110 57.345 0.078 0.000 1.765 32 W CB -0.060 29.451 29.460 0.086 0.000 1.085 32 W HN -0.415 7.831 8.180 0.435 0.195 0.596 33 S N 0.460 116.351 115.700 0.318 0.000 2.481 33 S HA -0.220 nan 4.470 nan 0.000 0.231 33 S C 0.643 175.387 174.600 0.239 0.000 0.996 33 S CA 2.137 60.508 58.200 0.285 0.000 0.942 33 S CB -0.315 62.991 63.200 0.178 0.000 0.768 33 S HN -0.499 7.770 8.310 0.233 0.181 0.520 34 S N -2.440 113.341 115.700 0.135 0.000 2.461 34 S HA -0.041 nan 4.470 nan 0.000 0.228 34 S C 1.961 176.560 174.600 -0.001 0.000 1.005 34 S CA 0.841 59.070 58.200 0.049 0.000 0.942 34 S CB 0.276 63.456 63.200 -0.034 0.000 0.776 34 S HN -0.255 8.070 8.310 0.101 0.046 0.514 35 G N 1.664 110.508 108.800 0.074 0.000 2.550 35 G HA2 -0.460 nan 3.960 nan 0.000 0.233 35 G HA3 -0.460 nan 3.960 nan 0.000 0.233 35 G C 0.696 175.518 174.900 -0.129 0.000 1.170 35 G CA 1.805 46.759 45.100 -0.243 0.000 0.693 35 G HN -0.215 8.073 8.290 0.253 0.153 0.512 36 M N 2.409 121.939 119.600 -0.117 0.000 2.260 36 M HA -0.360 nan 4.480 nan 0.000 0.261 36 M C 1.391 177.667 176.300 -0.039 0.000 1.066 36 M CA 2.414 57.691 55.300 -0.039 0.000 1.082 36 M CB -1.121 31.489 32.600 0.015 0.000 1.388 36 M HN -0.175 7.919 8.290 -0.113 0.128 0.419 37 A N -0.392 122.324 122.820 -0.174 0.000 1.908 37 A HA -0.294 nan 4.320 nan 0.000 0.218 37 A C 2.257 179.676 177.584 -0.275 0.000 1.181 37 A CA 2.984 54.737 52.037 -0.474 0.000 0.627 37 A CB -1.163 17.213 19.000 -1.041 0.000 0.818 37 A HN -0.035 7.993 8.150 -0.142 0.036 0.445 38 F N -2.292 117.709 119.950 0.084 0.000 2.113 38 F HA -0.313 nan 4.527 nan 0.000 0.297 38 F C 1.817 177.746 175.800 0.215 0.000 1.103 38 F CA 3.910 62.079 58.000 0.283 0.000 1.248 38 F CB -0.226 38.933 39.000 0.264 0.000 0.999 38 F HN -0.461 8.014 8.300 0.307 0.010 0.475 39 C N -0.749 118.741 119.300 0.315 0.000 2.425 39 C HA -0.503 nan 4.460 nan 0.000 0.277 39 C C 1.771 176.992 174.990 0.385 0.000 1.280 39 C CA 5.508 64.766 59.018 0.401 0.000 1.744 39 C CB -0.629 27.195 27.740 0.140 0.000 1.989 39 C HN -0.516 7.849 8.230 0.225 0.000 0.491 40 A N 0.318 123.124 122.820 -0.024 0.000 1.902 40 A HA -0.276 nan 4.320 nan 0.000 0.217 40 A C 1.706 179.171 177.584 -0.198 0.000 1.181 40 A CA 3.296 54.953 52.037 -0.634 0.000 0.623 40 A CB -0.934 17.332 19.000 -1.225 0.000 0.818 40 A HN 0.466 8.488 8.150 -0.022 0.115 0.443 41 L N -1.041 120.178 121.223 -0.007 0.000 2.027 41 L HA -0.262 nan 4.340 nan 0.000 0.206 41 L C 1.964 179.045 176.870 0.351 0.000 1.074 41 L CA 3.072 58.010 54.840 0.164 0.000 0.745 41 L CB 0.075 42.278 42.059 0.240 0.000 0.898 41 L HN -0.622 7.596 8.230 -0.020 0.000 0.433 42 I N -2.452 118.378 120.570 0.433 0.000 2.226 42 I HA -0.515 nan 4.170 nan 0.000 0.245 42 I C 1.907 178.232 176.117 0.348 0.000 1.100 42 I CA 2.945 64.550 61.300 0.508 0.000 1.374 42 I CB -1.651 36.712 38.000 0.607 0.000 1.057 42 I HN -0.196 8.276 8.210 0.436 0.000 0.413 43 H N 0.690 119.839 119.070 0.132 0.000 2.456 43 H HA -0.325 nan 4.556 nan 0.000 0.296 43 H C 1.688 177.023 175.328 0.012 0.000 1.079 43 H CA 3.534 59.553 56.048 -0.049 0.000 1.322 43 H CB 0.227 30.027 29.762 0.063 0.000 1.388 43 H HN 0.202 8.627 8.280 0.421 0.108 0.538 44 K N -2.055 118.334 120.400 -0.019 0.000 2.148 44 K HA -0.177 nan 4.320 nan 0.000 0.204 44 K C 0.787 177.145 176.600 -0.404 0.000 1.050 44 K CA 1.984 58.134 56.287 -0.228 0.000 0.942 44 K CB 0.095 32.476 32.500 -0.198 0.000 0.724 44 K HN -0.427 7.776 8.250 0.149 0.136 0.446 45 F N -4.042 115.780 119.950 -0.213 0.000 2.317 45 F HA -0.092 nan 4.527 nan 0.000 0.293 45 F C 0.526 175.944 175.800 -0.637 0.000 1.085 45 F CA 2.286 60.027 58.000 -0.431 0.000 1.390 45 F CB 1.476 40.170 39.000 -0.510 0.000 1.077 45 F HN -0.894 7.376 8.300 0.133 0.110 0.517 46 F N -1.890 118.089 119.950 0.049 0.000 2.443 46 F HA 0.424 nan 4.527 nan 0.000 0.369 46 F C -1.676 174.000 175.800 -0.206 0.000 1.090 46 F CA -2.654 55.315 58.000 -0.051 0.000 1.129 46 F CB 0.057 39.045 39.000 -0.019 0.000 1.367 46 F HN 0.099 8.342 8.300 0.084 0.107 0.465 47 P HA -0.104 nan 4.420 nan 0.000 0.221 47 P C -0.090 177.200 177.300 -0.016 0.000 1.150 47 P CA 1.507 64.484 63.100 -0.205 0.000 0.800 47 P CB 0.171 31.771 31.700 -0.166 0.000 0.787 48 E N -3.437 116.784 120.200 0.035 0.000 2.476 48 E HA -0.030 nan 4.350 nan 0.000 0.191 48 E C -0.455 176.170 176.600 0.042 0.000 1.064 48 E CA 0.094 56.527 56.400 0.056 0.000 0.866 48 E CB -1.366 28.373 29.700 0.066 0.000 0.952 48 E HN 0.074 8.441 8.360 0.065 0.032 0.492 49 A N 0.305 123.107 122.820 -0.029 0.000 1.840 49 A HA -0.161 nan 4.320 nan 0.000 0.214 49 A C -0.930 176.666 177.584 0.021 0.000 1.198 49 A CA 2.606 54.576 52.037 -0.111 0.000 0.608 49 A CB 0.625 19.399 19.000 -0.377 0.000 0.839 49 A HN -0.311 7.618 8.150 -0.042 0.195 0.443 50 F N -7.587 112.496 119.950 0.223 0.000 2.817 50 F HA 0.235 nan 4.527 nan 0.000 0.317 50 F C -2.150 173.755 175.800 0.175 0.000 1.168 50 F CA -2.597 55.499 58.000 0.160 0.000 0.911 50 F CB 1.071 40.141 39.000 0.117 0.000 1.337 50 F HN -1.069 7.006 8.300 -0.374 0.000 0.464 51 D N 1.158 121.785 120.400 0.379 0.000 2.396 51 D HA 0.105 nan 4.640 nan 0.000 0.225 51 D C 0.141 176.537 176.300 0.161 0.000 1.121 51 D CA -1.424 52.698 54.000 0.203 0.000 0.853 51 D CB 0.862 41.731 40.800 0.114 0.000 1.043 51 D HN 0.258 8.837 8.370 0.348 0.000 0.500 52 Y N 8.345 128.566 120.300 -0.131 0.000 2.293 52 Y HA -0.359 nan 4.550 nan 0.000 0.291 52 Y C 0.149 176.000 175.900 -0.082 0.000 1.137 52 Y CA 2.931 60.950 58.100 -0.135 0.000 1.202 52 Y CB 0.464 38.716 38.460 -0.346 0.000 0.990 52 Y HN 0.383 8.545 8.280 -0.197 0.000 0.537 53 A N -1.589 121.198 122.820 -0.054 0.000 2.119 53 A HA -0.141 nan 4.320 nan 0.000 0.217 53 A C 0.581 178.079 177.584 -0.142 0.000 1.153 53 A CA 2.081 54.059 52.037 -0.097 0.000 0.692 53 A CB -0.924 18.079 19.000 0.005 0.000 0.799 53 A HN -0.217 8.079 8.150 0.031 -0.128 0.458 54 E N -2.505 117.626 120.200 -0.115 0.000 2.479 54 E HA -0.042 nan 4.350 nan 0.000 0.193 54 E C -0.611 175.890 176.600 -0.166 0.000 1.049 54 E CA -0.608 55.728 56.400 -0.108 0.000 0.870 54 E CB 0.630 30.300 29.700 -0.049 0.000 0.944 54 E HN -0.533 7.717 8.360 -0.076 0.065 0.492 55 L N 0.131 121.202 121.223 -0.254 0.000 2.305 55 L HA 0.033 nan 4.340 nan 0.000 0.281 55 L C -0.423 176.257 176.870 -0.317 0.000 1.085 55 L CA 0.188 54.847 54.840 -0.301 0.000 0.813 55 L CB 0.604 42.434 42.059 -0.381 0.000 1.157 55 L HN -0.730 7.128 8.230 -0.298 0.194 0.436 56 D N 3.676 123.929 120.400 -0.245 0.000 2.252 56 D HA 0.347 nan 4.640 nan 0.000 0.245 56 D C -0.738 175.446 176.300 -0.193 0.000 1.009 56 D CA -2.694 51.176 54.000 -0.217 0.000 0.870 56 D CB 1.790 42.494 40.800 -0.160 0.000 1.251 56 D HN 0.035 8.274 8.370 -0.218 0.000 0.460 57 P HA -0.059 nan 4.420 nan 0.000 0.225 57 P C 0.006 177.263 177.300 -0.070 0.000 1.148 57 P CA 1.797 64.839 63.100 -0.097 0.000 0.779 57 P CB 0.291 31.976 31.700 -0.026 0.000 0.780 58 A N -3.657 119.117 122.820 -0.075 0.000 2.208 58 A HA 0.026 nan 4.320 nan 0.000 0.209 58 A C 1.045 178.603 177.584 -0.044 0.000 1.161 58 A CA 1.398 53.407 52.037 -0.046 0.000 0.782 58 A CB -0.627 18.346 19.000 -0.045 0.000 0.816 58 A HN 0.141 8.182 8.150 -0.099 0.049 0.477 59 K N -1.888 118.466 120.400 -0.077 0.000 2.577 59 K HA 0.093 nan 4.320 nan 0.000 0.210 59 K C 0.733 177.290 176.600 -0.073 0.000 1.048 59 K CA -0.812 55.437 56.287 -0.063 0.000 1.188 59 K CB -0.716 31.718 32.500 -0.109 0.000 0.910 59 K HN -0.296 7.692 8.250 -0.107 0.198 0.483 60 R N 0.266 120.719 120.500 -0.079 0.000 2.127 60 R HA -0.409 nan 4.340 nan 0.000 0.238 60 R C 1.485 177.775 176.300 -0.017 0.000 1.134 60 R CA 4.000 60.022 56.100 -0.130 0.000 0.975 60 R CB -0.380 29.906 30.300 -0.023 0.000 0.865 60 R HN -0.296 7.829 8.270 -0.054 0.112 0.447 61 R N -2.288 118.243 120.500 0.051 0.000 2.096 61 R HA -0.272 nan 4.340 nan 0.000 0.235 61 R C 2.273 178.546 176.300 -0.046 0.000 1.127 61 R CA 2.714 58.843 56.100 0.048 0.000 0.968 61 R CB -0.415 29.906 30.300 0.036 0.000 0.861 61 R HN 0.207 8.480 8.270 0.046 0.024 0.440 62 H N -1.875 117.158 119.070 -0.062 0.000 2.582 62 H HA 0.061 nan 4.556 nan 0.000 0.269 62 H C 1.818 177.038 175.328 -0.180 0.000 0.962 62 H CA 2.474 58.466 56.048 -0.093 0.000 1.230 62 H CB 1.091 30.796 29.762 -0.095 0.000 1.445 62 H HN -0.525 7.723 8.280 0.131 0.111 0.528 63 N N 1.239 119.842 118.700 -0.161 0.000 2.043 63 N HA -0.364 nan 4.740 nan 0.000 0.193 63 N C 1.997 177.231 175.510 -0.460 0.000 1.037 63 N CA 4.115 56.944 53.050 -0.369 0.000 0.851 63 N CB 0.037 38.227 38.487 -0.495 0.000 1.027 63 N HN 0.176 8.291 8.380 -0.120 0.193 0.422 64 F N -2.866 116.870 119.950 -0.357 0.000 2.102 64 F HA -0.220 nan 4.527 nan 0.000 0.298 64 F C 1.966 177.330 175.800 -0.726 0.000 1.105 64 F CA 4.071 61.641 58.000 -0.717 0.000 1.239 64 F CB -0.518 38.132 39.000 -0.584 0.000 0.991 64 F HN -0.407 7.654 8.300 -0.398 0.000 0.474 65 T N 2.931 117.393 114.554 -0.152 0.000 2.746 65 T HA -0.372 nan 4.350 nan 0.000 0.267 65 T C 1.872 176.547 174.700 -0.041 0.000 1.039 65 T CA 4.137 66.208 62.100 -0.049 0.000 1.142 65 T CB -0.484 68.354 68.868 -0.050 0.000 0.866 65 T HN -0.379 7.811 8.240 -0.083 0.000 0.444 66 L N 1.175 122.332 121.223 -0.110 0.000 2.017 66 L HA -0.327 nan 4.340 nan 0.000 0.208 66 L C 1.235 178.083 176.870 -0.037 0.000 1.073 66 L CA 2.895 57.672 54.840 -0.105 0.000 0.745 66 L CB -0.703 41.182 42.059 -0.290 0.000 0.894 66 L HN 0.238 8.272 8.230 -0.150 0.106 0.432 67 A N -0.144 122.592 122.820 -0.139 0.000 1.858 67 A HA -0.312 nan 4.320 nan 0.000 0.216 67 A C 2.117 179.863 177.584 0.269 0.000 1.190 67 A CA 3.271 55.359 52.037 0.085 0.000 0.617 67 A CB -0.928 18.049 19.000 -0.038 0.000 0.827 67 A HN 0.153 8.126 8.150 -0.294 0.000 0.443 68 F N -2.598 117.439 119.950 0.145 0.000 2.075 68 F HA -0.302 nan 4.527 nan 0.000 0.297 68 F C 2.596 178.486 175.800 0.151 0.000 1.113 68 F CA 1.193 59.290 58.000 0.163 0.000 1.218 68 F CB -1.290 37.766 39.000 0.092 0.000 0.984 68 F HN 0.233 8.353 8.300 -0.300 0.000 0.472 69 S N -0.615 115.264 115.700 0.299 0.000 2.359 69 S HA -0.335 nan 4.470 nan 0.000 0.224 69 S C 2.690 177.386 174.600 0.159 0.000 1.035 69 S CA 3.999 62.312 58.200 0.189 0.000 1.018 69 S CB -0.476 62.805 63.200 0.135 0.000 0.876 69 S HN 0.233 8.702 8.310 0.264 0.000 0.448 70 T N 3.832 118.501 114.554 0.191 0.000 2.821 70 T HA -0.223 nan 4.350 nan 0.000 0.267 70 T C 1.564 176.307 174.700 0.071 0.000 1.046 70 T CA 4.471 66.663 62.100 0.153 0.000 1.139 70 T CB -0.540 68.507 68.868 0.298 0.000 0.871 70 T HN -0.292 8.081 8.240 0.221 0.000 0.454 71 A N 1.127 124.061 122.820 0.191 0.000 1.930 71 A HA -0.217 nan 4.320 nan 0.000 0.217 71 A C 1.826 179.471 177.584 0.102 0.000 1.175 71 A CA 3.196 55.340 52.037 0.179 0.000 0.627 71 A CB -0.980 18.247 19.000 0.378 0.000 0.815 71 A HN 0.016 8.341 8.150 0.291 0.000 0.443 72 E N -2.147 118.127 120.200 0.122 0.000 2.216 72 E HA -0.200 nan 4.350 nan 0.000 0.192 72 E C 2.152 178.765 176.600 0.022 0.000 0.988 72 E CA 2.371 58.812 56.400 0.069 0.000 0.834 72 E CB 0.124 29.875 29.700 0.086 0.000 0.772 72 E HN -0.111 8.264 8.360 0.179 0.093 0.479 73 K N -0.525 119.881 120.400 0.010 0.000 2.116 73 K HA -0.123 nan 4.320 nan 0.000 0.203 73 K C 1.478 178.033 176.600 -0.075 0.000 1.052 73 K CA 2.446 58.722 56.287 -0.018 0.000 0.952 73 K CB 0.364 32.863 32.500 -0.002 0.000 0.729 73 K HN -0.261 7.874 8.250 0.034 0.135 0.446 74 L N -5.241 115.877 121.223 -0.176 0.000 2.556 74 L HA 0.133 nan 4.340 nan 0.000 0.226 74 L C -0.100 176.652 176.870 -0.197 0.000 1.089 74 L CA 0.489 55.152 54.840 -0.295 0.000 0.864 74 L CB 1.300 42.940 42.059 -0.699 0.000 1.067 74 L HN -0.248 7.872 8.230 -0.183 0.000 0.477 75 A N -4.134 118.625 122.820 -0.101 0.000 2.635 75 A HA 0.217 nan 4.320 nan 0.000 0.279 75 A C -1.475 176.130 177.584 0.034 0.000 1.122 75 A CA -0.469 51.601 52.037 0.055 0.000 0.965 75 A CB 1.007 20.136 19.000 0.216 0.000 1.221 75 A HN -0.136 7.851 8.150 -0.106 0.099 0.566 76 D N -2.304 118.101 120.400 0.007 0.000 2.692 76 D HA -0.367 nan 4.640 nan 0.000 0.233 76 D C -0.249 176.043 176.300 -0.013 0.000 1.172 76 D CA 0.825 54.824 54.000 -0.001 0.000 0.636 76 D CB -2.740 38.056 40.800 -0.007 0.000 1.028 76 D HN -0.383 7.927 8.370 -0.010 0.055 0.419 77 C N -2.620 116.682 119.300 0.004 0.000 2.662 77 C HA -0.022 nan 4.460 nan 0.000 0.420 77 C C -0.509 174.401 174.990 -0.134 0.000 1.314 77 C CA -0.747 58.238 59.018 -0.054 0.000 1.963 77 C CB 1.798 29.555 27.740 0.029 0.000 2.686 77 C HN -0.595 7.649 8.230 0.040 0.009 0.609 78 A N 4.157 126.826 122.820 -0.251 0.000 2.484 78 A HA -0.043 nan 4.320 nan 0.000 0.268 78 A C -0.220 177.149 177.584 -0.358 0.000 1.114 78 A CA 0.043 51.926 52.037 -0.256 0.000 0.780 78 A CB 0.223 19.076 19.000 -0.246 0.000 1.061 78 A HN 0.167 8.155 8.150 -0.270 0.000 0.505 79 Q N 4.706 124.404 119.800 -0.170 0.000 2.641 79 Q HA -0.103 nan 4.340 nan 0.000 0.225 79 Q C -0.614 175.337 176.000 -0.082 0.000 1.309 79 Q CA 0.240 55.981 55.803 -0.103 0.000 0.935 79 Q CB -1.207 27.488 28.738 -0.071 0.000 1.557 79 Q HN 0.557 8.758 8.270 -0.116 0.000 0.563 80 L N 0.404 121.618 121.223 -0.016 0.000 2.446 80 L HA -0.086 nan 4.340 nan 0.000 0.219 80 L C -0.687 176.185 176.870 0.004 0.000 1.116 80 L CA 0.750 55.599 54.840 0.015 0.000 0.844 80 L CB 0.651 42.742 42.059 0.053 0.000 0.970 80 L HN -0.325 7.849 8.230 -0.039 0.032 0.457 81 L N -4.372 116.797 121.223 -0.090 0.000 2.313 81 L HA 0.236 nan 4.340 nan 0.000 0.268 81 L C -1.031 175.602 176.870 -0.395 0.000 1.010 81 L CA -2.125 52.532 54.840 -0.305 0.000 0.814 81 L CB 2.247 44.001 42.059 -0.508 0.000 1.304 81 L HN -0.787 7.419 8.230 0.029 0.042 0.441 82 E N -0.698 119.381 120.200 -0.200 0.000 2.312 82 E HA 0.239 nan 4.350 nan 0.000 0.267 82 E C 0.189 176.804 176.600 0.026 0.000 0.894 82 E CA -1.209 55.153 56.400 -0.064 0.000 0.773 82 E CB 3.301 32.967 29.700 -0.056 0.000 1.241 82 E HN 0.156 8.416 8.360 -0.167 0.000 0.432 83 V N 2.730 122.705 119.914 0.101 0.000 2.270 83 V HA -0.357 nan 4.120 nan 0.000 0.245 83 V C 1.718 177.741 176.094 -0.118 0.000 1.043 83 V CA 4.232 66.526 62.300 -0.011 0.000 1.014 83 V CB -0.075 31.784 31.823 0.059 0.000 0.645 83 V HN 0.529 8.798 8.190 0.131 0.000 0.447 84 D N -1.310 119.055 120.400 -0.057 0.000 2.104 84 D HA -0.370 nan 4.640 nan 0.000 0.194 84 D C 1.811 178.062 176.300 -0.081 0.000 0.994 84 D CA 4.318 58.284 54.000 -0.057 0.000 0.830 84 D CB -0.516 40.264 40.800 -0.033 0.000 0.959 84 D HN 0.203 8.558 8.370 -0.025 0.000 0.452 85 D N -0.165 120.182 120.400 -0.089 0.000 2.092 85 D HA -0.238 nan 4.640 nan 0.000 0.193 85 D C 2.118 178.340 176.300 -0.131 0.000 0.994 85 D CA 2.986 56.932 54.000 -0.090 0.000 0.828 85 D CB -0.007 40.745 40.800 -0.080 0.000 0.963 85 D HN 0.009 8.333 8.370 -0.076 0.000 0.450 86 M N -1.013 118.442 119.600 -0.241 0.000 2.117 86 M HA -0.405 nan 4.480 nan 0.000 0.262 86 M C 2.567 178.692 176.300 -0.293 0.000 1.065 86 M CA 4.035 59.119 55.300 -0.360 0.000 1.114 86 M CB 0.203 32.334 32.600 -0.782 0.000 1.361 86 M HN -0.356 7.782 8.290 -0.253 0.000 0.408 87 V N -1.058 118.693 119.914 -0.271 0.000 2.358 87 V HA -0.381 nan 4.120 nan 0.000 0.246 87 V C 1.331 177.416 176.094 -0.016 0.000 1.047 87 V CA 3.147 65.411 62.300 -0.060 0.000 1.035 87 V CB -0.981 30.849 31.823 0.012 0.000 0.658 87 V HN 0.034 8.031 8.190 -0.322 0.000 0.452 88 R N -1.618 118.859 120.500 -0.037 0.000 2.081 88 R HA -0.256 nan 4.340 nan 0.000 0.235 88 R C 1.967 178.263 176.300 -0.006 0.000 1.131 88 R CA 2.375 58.466 56.100 -0.015 0.000 0.960 88 R CB 0.372 30.659 30.300 -0.022 0.000 0.856 88 R HN -0.362 7.868 8.270 -0.066 0.000 0.436 89 L N -4.062 117.151 121.223 -0.016 0.000 2.209 89 L HA -0.043 nan 4.340 nan 0.000 0.207 89 L C 0.797 177.683 176.870 0.025 0.000 1.094 89 L CA 1.004 55.845 54.840 0.002 0.000 0.790 89 L CB 0.520 42.575 42.059 -0.005 0.000 0.932 89 L HN -0.304 7.902 8.230 -0.041 0.000 0.447 90 A N -2.963 119.876 122.820 0.031 0.000 1.693 90 A HA -0.374 nan 4.320 nan 0.000 0.227 90 A C -0.628 177.023 177.584 0.111 0.000 0.457 90 A CA 2.257 54.342 52.037 0.079 0.000 1.106 90 A CB -1.294 17.750 19.000 0.074 0.000 1.453 90 A HN 0.286 8.335 8.150 0.001 0.102 0.714 91 V N 0.870 120.839 119.914 0.090 0.000 2.313 91 V HA 0.264 nan 4.120 nan 0.000 0.278 91 V C -2.050 174.101 176.094 0.095 0.000 1.017 91 V CA -2.758 59.609 62.300 0.113 0.000 0.823 91 V CB -0.215 31.665 31.823 0.094 0.000 1.010 91 V HN -0.138 7.991 8.190 0.066 0.100 0.443 92 P HA 0.295 nan 4.420 nan 0.000 0.278 92 P C -1.687 175.658 177.300 0.076 0.000 1.258 92 P CA -1.119 62.033 63.100 0.086 0.000 0.811 92 P CB 1.153 32.926 31.700 0.122 0.000 1.063 93 D N -0.272 120.156 120.400 0.048 0.000 2.345 93 D HA -0.046 nan 4.640 nan 0.000 0.247 93 D C 1.386 177.708 176.300 0.037 0.000 1.108 93 D CA -0.012 54.012 54.000 0.040 0.000 0.894 93 D CB 1.670 42.484 40.800 0.023 0.000 1.203 93 D HN 0.224 8.615 8.370 0.036 0.000 0.430 94 S N 6.280 122.008 115.700 0.046 0.000 2.399 94 S HA -0.293 nan 4.470 nan 0.000 0.231 94 S C 1.662 176.254 174.600 -0.012 0.000 1.022 94 S CA 3.363 61.590 58.200 0.044 0.000 0.983 94 S CB -0.028 63.216 63.200 0.074 0.000 0.803 94 S HN 0.516 8.857 8.310 0.051 0.000 0.480 95 K N 1.790 122.184 120.400 -0.010 0.000 2.103 95 K HA -0.190 nan 4.320 nan 0.000 0.204 95 K C 1.876 178.505 176.600 0.048 0.000 1.052 95 K CA 3.396 59.683 56.287 -0.001 0.000 0.945 95 K CB -0.032 32.458 32.500 -0.017 0.000 0.722 95 K HN 0.476 9.138 8.250 -0.003 -0.414 0.443 96 C N -1.825 117.496 119.300 0.034 0.000 2.446 96 C HA -0.253 nan 4.460 nan 0.000 0.277 96 C C 2.282 177.315 174.990 0.072 0.000 1.275 96 C CA 4.716 63.764 59.018 0.051 0.000 1.727 96 C CB -0.538 27.222 27.740 0.034 0.000 2.010 96 C HN -0.328 7.832 8.230 0.022 0.083 0.486 97 V N 0.522 120.444 119.914 0.014 0.000 2.358 97 V HA -0.394 nan 4.120 nan 0.000 0.246 97 V C 1.571 177.627 176.094 -0.064 0.000 1.047 97 V CA 4.859 67.122 62.300 -0.063 0.000 1.035 97 V CB -0.957 30.694 31.823 -0.286 0.000 0.658 97 V HN -0.111 8.079 8.190 -0.000 0.000 0.452 98 Y N -0.400 119.752 120.300 -0.246 0.000 2.128 98 Y HA -0.568 nan 4.550 nan 0.000 0.284 98 Y C 1.793 177.620 175.900 -0.122 0.000 1.154 98 Y CA 4.516 62.431 58.100 -0.308 0.000 1.149 98 Y CB -0.119 38.137 38.460 -0.339 0.000 0.976 98 Y HN 0.290 8.455 8.280 -0.010 0.110 0.505 99 T N 2.123 116.698 114.554 0.034 0.000 2.788 99 T HA -0.425 nan 4.350 nan 0.000 0.268 99 T C 1.560 176.240 174.700 -0.033 0.000 1.044 99 T CA 5.117 67.208 62.100 -0.015 0.000 1.139 99 T CB -0.807 68.091 68.868 0.051 0.000 0.867 99 T HN -0.140 8.183 8.240 0.139 0.000 0.454 100 Y N 2.726 122.988 120.300 -0.062 0.000 2.145 100 Y HA -0.425 nan 4.550 nan 0.000 0.286 100 Y C 1.539 177.448 175.900 0.015 0.000 1.145 100 Y CA 3.943 62.039 58.100 -0.007 0.000 1.148 100 Y CB 0.219 38.716 38.460 0.062 0.000 0.981 100 Y HN -0.515 7.781 8.280 0.178 0.091 0.507 101 I N -2.402 118.287 120.570 0.199 0.000 2.394 101 I HA -0.465 nan 4.170 nan 0.000 0.251 101 I C 1.916 178.030 176.117 -0.005 0.000 1.136 101 I CA 1.459 62.864 61.300 0.175 0.000 1.425 101 I CB -1.514 36.593 38.000 0.177 0.000 1.079 101 I HN 0.227 8.520 8.210 0.138 0.000 0.425 102 Q N 1.447 121.112 119.800 -0.226 0.000 1.975 102 Q HA -0.471 nan 4.340 nan 0.000 0.205 102 Q C 2.213 178.155 176.000 -0.097 0.000 0.990 102 Q CA 4.223 59.853 55.803 -0.287 0.000 0.845 102 Q CB -0.268 28.222 28.738 -0.413 0.000 0.913 102 Q HN 0.475 8.371 8.270 -0.282 0.205 0.420 103 E N -0.703 119.435 120.200 -0.104 0.000 2.153 103 E HA -0.280 nan 4.350 nan 0.000 0.194 103 E C 2.562 179.122 176.600 -0.066 0.000 0.988 103 E CA 2.667 59.013 56.400 -0.091 0.000 0.811 103 E CB -0.493 29.127 29.700 -0.133 0.000 0.746 103 E HN -0.532 7.749 8.360 -0.130 0.000 0.466 104 L N 0.744 121.948 121.223 -0.030 0.000 2.017 104 L HA -0.337 nan 4.340 nan 0.000 0.208 104 L C 1.264 178.149 176.870 0.025 0.000 1.073 104 L CA 3.306 58.164 54.840 0.031 0.000 0.745 104 L CB -0.348 41.811 42.059 0.165 0.000 0.894 104 L HN -0.563 7.631 8.230 -0.036 0.015 0.432 105 Y N -0.743 119.507 120.300 -0.084 0.000 2.097 105 Y HA -0.581 nan 4.550 nan 0.000 0.282 105 Y C 1.555 177.350 175.900 -0.175 0.000 1.152 105 Y CA 4.046 62.036 58.100 -0.183 0.000 1.136 105 Y CB -0.173 38.070 38.460 -0.363 0.000 0.975 105 Y HN 0.408 8.669 8.280 0.161 0.115 0.498 106 R N -2.244 118.163 120.500 -0.156 0.000 2.091 106 R HA -0.535 nan 4.340 nan 0.000 0.238 106 R C 2.570 178.745 176.300 -0.207 0.000 1.136 106 R CA 3.910 59.881 56.100 -0.215 0.000 0.959 106 R CB -0.476 29.776 30.300 -0.081 0.000 0.856 106 R HN -0.048 8.239 8.270 0.027 0.000 0.437 107 S N 0.394 116.010 115.700 -0.140 0.000 2.382 107 S HA -0.250 nan 4.470 nan 0.000 0.228 107 S C 2.176 176.703 174.600 -0.122 0.000 1.027 107 S CA 4.050 62.189 58.200 -0.102 0.000 0.991 107 S CB -0.378 62.786 63.200 -0.059 0.000 0.823 107 S HN -0.094 8.150 8.310 -0.110 0.000 0.469 108 L N 0.392 121.503 121.223 -0.186 0.000 2.109 108 L HA -0.275 nan 4.340 nan 0.000 0.207 108 L C 1.506 178.250 176.870 -0.209 0.000 1.086 108 L CA 3.152 57.863 54.840 -0.216 0.000 0.760 108 L CB -0.260 41.576 42.059 -0.373 0.000 0.910 108 L HN -0.049 7.953 8.230 -0.204 0.106 0.437 109 V N -0.858 118.858 119.914 -0.331 0.000 2.379 109 V HA -0.428 nan 4.120 nan 0.000 0.245 109 V C 2.701 178.692 176.094 -0.171 0.000 1.044 109 V CA 3.977 66.098 62.300 -0.298 0.000 1.036 109 V CB -0.995 30.531 31.823 -0.494 0.000 0.664 109 V HN 0.382 8.303 8.190 -0.447 0.000 0.453 110 Q N -0.348 119.358 119.800 -0.156 0.000 2.364 110 Q HA -0.242 nan 4.340 nan 0.000 0.207 110 Q C 1.410 177.374 176.000 -0.061 0.000 0.970 110 Q CA 2.574 58.321 55.803 -0.095 0.000 0.888 110 Q CB -0.537 28.152 28.738 -0.083 0.000 0.951 110 Q HN 0.321 8.475 8.270 -0.192 0.000 0.469 111 K N -1.906 118.459 120.400 -0.059 0.000 2.387 111 K HA 0.108 nan 4.320 nan 0.000 0.198 111 K C -0.283 176.308 176.600 -0.015 0.000 1.022 111 K CA -0.703 55.570 56.287 -0.023 0.000 1.128 111 K CB 0.046 32.545 32.500 -0.002 0.000 0.853 111 K HN -0.582 7.463 8.250 -0.085 0.154 0.523 112 G N -0.944 107.838 108.800 -0.031 0.000 2.272 112 G HA2 -0.348 nan 3.960 nan 0.000 0.280 112 G HA3 -0.348 nan 3.960 nan 0.000 0.280 112 G C -0.290 174.616 174.900 0.009 0.000 1.067 112 G CA 1.196 46.288 45.100 -0.013 0.000 0.902 112 G HN -0.198 7.855 8.290 -0.054 0.204 0.500 113 L N -2.906 118.323 121.223 0.010 0.000 2.349 113 L HA 0.162 nan 4.340 nan 0.000 0.200 113 L C 1.268 178.257 176.870 0.198 0.000 1.064 113 L CA 1.699 56.585 54.840 0.077 0.000 0.821 113 L CB 0.754 42.830 42.059 0.028 0.000 1.027 113 L HN 0.301 8.417 8.230 -0.029 0.096 0.476 114 V N -1.618 118.399 119.914 0.171 0.000 2.626 114 V HA -0.288 nan 4.120 nan 0.000 0.252 114 V C 1.437 177.642 176.094 0.185 0.000 1.067 114 V CA 3.344 65.827 62.300 0.304 0.000 1.081 114 V CB -0.296 31.619 31.823 0.152 0.000 0.686 114 V HN -0.780 7.424 8.190 0.023 0.000 0.468 115 K N -0.242 120.205 120.400 0.078 0.000 3.000 115 K HA -0.051 nan 4.320 nan 0.000 0.265 115 K C -0.297 176.336 176.600 0.056 0.000 1.260 115 K CA 0.360 56.681 56.287 0.055 0.000 1.209 115 K CB -1.902 30.607 32.500 0.014 0.000 1.484 115 K HN 0.015 8.263 8.250 0.039 0.026 0.283 116 T N -1.546 113.052 114.554 0.075 0.000 3.107 116 T HA 0.069 nan 4.350 nan 0.000 0.249 116 T C -0.228 174.490 174.700 0.030 0.000 1.096 116 T CA 0.270 62.395 62.100 0.042 0.000 1.012 116 T CB 0.119 69.003 68.868 0.026 0.000 0.977 116 T HN -0.067 8.150 8.240 0.112 0.090 0.527 117 K N 2.183 122.611 120.400 0.046 0.000 2.559 117 K HA 0.171 nan 4.320 nan 0.000 0.249 117 K C -1.464 175.158 176.600 0.037 0.000 0.958 117 K CA -0.229 56.080 56.287 0.037 0.000 0.901 117 K CB 0.880 33.408 32.500 0.046 0.000 1.124 117 K HN -0.114 8.113 8.250 0.064 0.061 0.437 118 K N 5.470 125.885 120.400 0.025 0.000 2.334 118 K HA 0.091 nan 4.320 nan 0.000 0.265 118 K C -0.185 176.426 176.600 0.018 0.000 1.039 118 K CA -0.188 56.112 56.287 0.022 0.000 0.920 118 K CB 0.116 32.626 32.500 0.016 0.000 1.160 118 K HN 0.501 8.762 8.250 0.019 0.000 0.451 119 K N 0.000 120.413 120.400 0.021 0.000 2.780 119 K HA 0.000 nan 4.320 nan 0.000 0.191 119 K CA 0.000 56.298 56.287 0.018 0.000 0.838 119 K CB 0.000 32.508 32.500 0.013 0.000 1.064 119 K HN 0.000 8.266 8.250 0.026 0.000 0.543